1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(methanesulfonylmethyl)-3-(2-methylpropyl)-1H-1,2,4-triazole

• ChemBase ID: 337240
• Molecular Formular: C16H21N3O4S
• Molecular Mass: 351.42064
• Monoisotopic Mass: 351.12527717
• SMILES: c1(n(nc(n1)CC(C)C)c1cc2c(OCCO2)cc1)CS(=O)(=O)C
• Canonical SMILES: CC(Cc1nn(c(n1)CS(=O)(=O)C)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C16H21N3O4S/c1-11(2)8-15-17-16(10-24(3,20)21)19(18-15)12-4-5-13-14(9-12)23-7-6-22-13/h4-5,9,11H,6-8,10H2,1-3H3
• InChIKey: YAKKMLFOGKSFDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(methanesulfonylmethyl)-3-(2-methylpropyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(methanesulfonylmethyl)-3-(2-methylpropyl)-1,2,4-triazole
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-isobutyl-5-[(methylsulfonyl)methyl]-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Donor: 0
• LogD (pH = 5.5): 1.7454468
• LogD (pH = 7.4): 1.7454578
• Log P: 1.745458
• Molar Refractivity: 91.1177 cm^3
• Polarizability: 36.006035 Å^3
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 16.891872
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 0
• Log P: 1.52
• LOG S: -3.06
• Polar Surface Area: 83.31 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6